2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium

C11H12N4O6S2 — CID 139147987

IUPAC2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium
SMILESCc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1.O=C([O-])C(=O)O
InChIInChI=1S/C9H10N4O2S2.C2H2O4/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8;3-1(4)2(5)6/h2-5H,10H2,1H3,(H,12,13);(H,3,4)(H,5,6)
InChIKeyPQCNHTKSHRIYDH-UHFFFAOYSA-N
MW360.37 g/mol
LogP-1.66
Rot. Bonds3

About 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium

2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium (PubChem CID 139147987) has the molecular formula C11H12N4O6S2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium
PubChem CID139147987
Molecular FormulaC11H12N4O6S2
Molecular Weight360.37 g/mol
Exact Mass360.02
IUPAC Name2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium
SMILESCc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1.O=C([O-])C(=O)O
InChIInChI=1S/C9H10N4O2S2.C2H2O4/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8;3-1(4)2(5)6/h2-5H,10H2,1H3,(H,12,13);(H,3,4)(H,5,6)
InChIKeyPQCNHTKSHRIYDH-UHFFFAOYSA-N
XLogP-1.66
TPSA177.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
CID 25048375
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 174831503
2-[(4-chlorophenyl)sulfonylamino]-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16944742
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25048882
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 115869758
2-[(4-methylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 671679
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043272
N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide
CID 171151925
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25044463

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium (CID 139147987) is 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium is Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium?
The InChIKey is PQCNHTKSHRIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S2.C2H2O4/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8;3-1(4)2(5)6/h2-5H,10H2,1H3,(H,12,13);(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium?
2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium has a molecular weight of 360.37 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium is sourced from PubChem (CID 139147987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).